[(1S,2S,3S,4R,7S,8Z,10Z,12S,13S,14R,15R,16R,17R)-2,12,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate

C37H52O15 — CID 162985886

About [(1S,2S,3S,4R,7S,8Z,10Z,12S,13S,14R,15R,16R,17R)-2,12,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate

[(1S,2S,3S,4R,7S,8Z,10Z,12S,13S,14R,15R,16R,17R)-2,12,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate (PubChem CID 162985886) has the molecular formula C37H52O15 and a molecular weight of 736.81 g/mol. Its IUPAC name is [(1S,2S,3S,4R,7S,8Z,10Z,12S,13S,14R,15R,16R,17R)-2,12,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2S,3S,4R,7S,8Z,10Z,12S,13S,14R,15R,16R,17R)-2,12,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate
• PubChem CID: 162985886
• Molecular Formula: C37H52O15
• Molecular Weight: 736.81 g/mol
• Exact Mass: 736.33
• IUPAC Name: [(1S,2S,3S,4R,7S,8Z,10Z,12S,13S,14R,15R,16R,17R)-2,12,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate
• SMILES: COCC1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](OC(=O)CC(C)C)[C@H](OC(C)=O)[C@H](OC(=O)CC(C)C)[C@]2(C)[C@@H](OC(C)=O)\C=C\1
• InChI: InChI=1S/C37H52O15/c1-18(2)13-27(41)51-31-29(48-22(7)39)32(52-28(42)14-19(3)4)36(17-46-36)30-33(49-23(8)40)37(44)20(5)34(43)50-26(37)15-24(16-45-10)11-12-25(35(30,31)9)47-21(6)38/h11-12,15,18-20,25-26,29-33,44H,13-14,16-17H2,1-10H3/b12-11+,24-15+/t20-,25-,26-,29+,30+,31-,32+,33-,35+,36-,37-/m0/s1
• InChIKey: LQHKXNBSHAAFKT-FPKKTJICSA-N
• XLogP: 2.54
• TPSA: 199.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.81
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,7S,8Z,10Z,12S,13S,14R,15R,16R,17R)-2,12,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate?

The IUPAC name of [(1S,2S,3S,4R,7S,8Z,10Z,12S,13S,14R,15R,16R,17R)-2,12,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate (CID 162985886) is [(1S,2S,3S,4R,7S,8Z,10Z,12S,13S,14R,15R,16R,17R)-2,12,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate.

What is the SMILES notation for [(1S,2S,3S,4R,7S,8Z,10Z,12S,13S,14R,15R,16R,17R)-2,12,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate?

The canonical SMILES for [(1S,2S,3S,4R,7S,8Z,10Z,12S,13S,14R,15R,16R,17R)-2,12,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate is COCC1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](OC(=O)CC(C)C)[C@H](OC(C)=O)[C@H](OC(=O)CC(C)C)[C@]2(C)[C@@H](OC(C)=O)\C=C\1.

What is the InChIKey of [(1S,2S,3S,4R,7S,8Z,10Z,12S,13S,14R,15R,16R,17R)-2,12,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate?

The InChIKey is LQHKXNBSHAAFKT-FPKKTJICSA-N. The full InChI is InChI=1S/C37H52O15/c1-18(2)13-27(41)51-31-29(48-22(7)39)32(52-28(42)14-19(3)4)36(17-46-36)30-33(49-23(8)40)37(44)20(5)34(43)50-26(37)15-24(16-45-10)11-12-25(35(30,31)9)47-21(6)38/h11-12,15,18-20,25-26,29-33,44H,13-14,16-17H2,1-10H3/b12-11+,24-15+/t20-,25-,26-,29+,30+,31-,32+,33-,35+,36-,37-/m0/s1.

What are the key properties of [(1S,2S,3S,4R,7S,8Z,10Z,12S,13S,14R,15R,16R,17R)-2,12,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate?

[(1S,2S,3S,4R,7S,8Z,10Z,12S,13S,14R,15R,16R,17R)-2,12,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate has a molecular weight of 736.81 g/mol, XLogP of 2.54, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,4R,7S,8Z,10Z,12S,13S,14R,15R,16R,17R)-2,12,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate is sourced from PubChem (CID 162985886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).